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RQC-HU / sum_dirac_dfcoef

This program summarizes the coefficients from DIRAC (http://diracprogram.org) output file that the .ANALYZE option and *PRIVEC and .VECPRI options in **ANALYZE section are used. (c.f. http://www.diracprogram.org/doc/release-23/manual/analyze/privec.html)
https://pypi.org/project/sum-dirac-dfcoef/
GNU Lesser General Public License v2.1
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Mulliken population が終了条件ではないときがある #7

Closed kohei-noda-qcrg closed 1 year ago

kohei-noda-qcrg commented 1 year ago

問題点

https://github.com/RQC-HU/sum_dirac_dfcoef/blob/28cf1be6b364bf9df239d20d00b02dde4f1ee56e/test/data/Ar_Ar.out#L3999-L4001

という文字列が読み取り終了の条件ではないこともある

例) 308 L Au O dxy -0.0000000000 0.0000000000 0.0000000000 0.0000000000 309 L Au O dxy 0.0000000000 0.0000000000 0.0000000000 0.0000000000 \=========================================================================== * PCMOUT: Coefficients read from unformatted DFCOEF and written to formatted DFPCMO \===========================================================================

kohei-noda-qcrg commented 1 year ago

より一般的な終了条件

308 L Au O dxy -0.0000000000 0.0000000000 0.0000000000 0.0000000000 などの表記は連続して書かれるはずなので、それが途切れてかつ

要素数が2以上(空白区切り)の行で * Electronic eigenvalue no. 30: 48809.021080770 のフォーマットになっていない場合が終了条件